MMsINC Database Search


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MMsINC code: MMs00710377

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

Oc1c2ncccc2ccc1C(NC(=O)C(C)C)c1ccc(N(C)C)cc1

InChI:

InChI=1/C22H25N3O2/c1-14(2)22(27)24-19(16-7-10-17(11-8-16)25(3)4)18-12-9-15-6-5-13-23-20(15)21(18)26/h5-14,19,26H,1-4H3,(H,24,27)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.927 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -3.86381	SlogP: 3.9635	Reactive groups: 0

Topological Properties
Globularity: 0.16704	Sterimol/B1: 2.36141	Sterimol/B2: 3.0884	Sterimol/B3: 4.9262
Sterimol/B4: 11.4291	Sterimol/L: 14.5309

Surface and Volume Properties
Accessible surface: 640.731	Positive charged surface: 451.098	Negative charged surface: 184.792	Volume: 367.375
Hydrophobic surface: 524.745	Hydrophilic surface: 115.986

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.